    -----------------------------------------------------------------------
          PSI4: An Open-Source Ab Initio Electronic Structure Package
                              PSI 4.0.0-beta2+ Driver

               Git: Rev fa5960b375b8ca2a5e4000a48cb95e7f218c579a

    J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
    F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
    M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
    W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
    and T. D. Crawford, WIREs Comput. Mol. Sci., (2011) (doi: 10.1002/wcms.93)

                         Additional Contributions by
    A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov
    -----------------------------------------------------------------------

    Process ID:   6112
    PSI4DATADIR: /Users/crawdad/psi4/bin/../share/psi/

    Using LocalCommunicator (Number of processes = 1)

    Memory level set to 256.000 MB

  ==> Input File <==

--------------------------------------------------------------------------
memory 250 mb

molecule h2o {
  0 1
  H
  O 1 0.957
  H 2 0.957 1 104.5
}

set {
  basis Sadlej-pVTZ
  freeze_core false
  onepdm_grid_dump = true
}

basis {
[Sadlej-pVTZ]
spherical
****
H 0
S 4 1.00
        33.8650140000           0.0060680000
         5.0947880000           0.0453160000
         1.1587860000           0.2028460000
         0.3258400000           0.5037090000
S 1 1.00
         0.1027410000           1.0000000000
S 1 1.00
         0.0324000000           1.0000000000
P 2 1.00
         1.1588000000           0.1884400000
         0.3258000000           0.8824200000
P 2 1.00
         0.1027000000           0.1178000000
         0.0324000000           0.0042000000
****
C 0
S 5 1.00
      5240.6353000000           0.0009370000
       782.2048000000           0.0072280000
       178.3508300000           0.0363440000
        50.8159420000           0.1306000000
        16.8235620000           0.3189310000
S 2 1.00
         6.1757760000           0.4387420000
         2.4180490000           0.2149740000
S 1 1.00
         0.5119000000           1.0000000000
S 1 1.00
         0.1565900000           1.0000000000
S 1 1.00
         0.0479000000           1.0000000000
P 4 1.00
        18.8418000000           0.0138870000
         4.1592400000           0.0862790000
         1.2067100000           0.2887440000
         0.3855400000           0.4994110000
P 1 1.00
         0.1219400000           1.0000000000
P 1 1.00
         0.0385680000           1.0000000000
D 2 1.00
         1.2067000000           0.2628500000
         0.3855000000           0.8043000000
D 2 1.00
         0.1219000000           0.6535000000
         0.0386000000           0.8636000000
****
O 0
S 5 1.00
     10662.2850000000           0.0007990000
      1599.7097000000           0.0061530000
       364.7252600000           0.0311570000
       103.6517900000           0.1155960000
        33.9058050000           0.3015520000
S 2 1.00
        12.2874690000           0.4448700000
         4.7568050000           0.2431720000
S 1 1.00
         1.0042710000           1.0000000000
S 1 1.00
         0.3006860000           1.0000000000
S 1 1.00
         0.0900300000           1.0000000000
P 4 1.00
        34.8564630000           0.0156480000
         7.8431310000           0.0981970000
         2.3062490000           0.3077680000
         0.7231640000           0.4924700000
P 1 1.00
         0.2148820000           1.0000000000
P 1 1.00
         0.0638500000           1.0000000000
D 2 1.00
         2.3062000000           0.2027000000
         0.7232000000           0.5791000000
D 2 1.00
         0.2149000000           0.7854500000
         0.0639000000           0.5338700000
****
}

property('ccsd',properties=['dipole'])
--------------------------------------------------------------------------

  Memory set to 250.000 MiB by Python script.
  Basis set SADLEJ-PVTZ for H read from /tmp/sadlej-pvtz.gbs
  Basis set SADLEJ-PVTZ for O read from /tmp/sadlej-pvtz.gbs

*** tstart() called on arrakis-2.local
*** at Thu Jul 12 20:36:23 2012

  Basis set SADLEJ-PVTZ for H read from /tmp/sadlej-pvtz.gbs
  Basis set SADLEJ-PVTZ for O read from /tmp/sadlej-pvtz.gbs

         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, and Andy Simmonett
                              RHF Reference
                        1 Threads,    250 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c2v
    Full point group: C2v

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z       
    ------------   -----------------  -----------------  -----------------
           H          0.000000000000     0.756689922073    -0.520321915113
           O          0.000000000000     0.000000000000     0.065570021880
           H          0.000000000000    -0.756689922073    -0.520321915113

  Running in c2v symmetry.

  Nuclear repulsion =    9.196933678131732

  Charge       = 0
  Multiplicity = 1
  Electrons    = 10
  Nalpha       = 5
  Nbeta        = 5

  ==> Algorithm <==

  SCF Algorithm Type is PK.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is CORE.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: SADLEJ-PVTZ
    Number of shells: 20
    Number of basis function: 42
    Number of Cartesian functions: 44
    Spherical Harmonics?: true
    Max angular momentum: 2

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A1        19      19       0       0       0       0
     A2         4       4       0       0       0       0
     B1         7       7       0       0       0       0
     B2        12      12       0       0       0       0
   -------------------------------------------------------
    Total      42      42       5       5       5       0
   -------------------------------------------------------

  ==> Integral Setup <==

  Basis set SADLEJ-PVTZ for H read from /tmp/sadlej-pvtz.gbs
  Basis set SADLEJ-PVTZ for O read from /tmp/sadlej-pvtz.gbs
 MINTS: Wrapper to libmints.
   by Justin Turney

   Calculation information:
      Number of atoms:                   3
      Number of AO shells:              20
      Number of SO shells:              15
      Number of primitives:             40
      Number of atomic orbitals:        44
      Number of basis functions:        42

      Number of irreps:                  4
      Number of functions per irrep: [  19    4    7   12 ]

      Overlap, kinetic, potential, dipole, and quadrupole integrals
        stored in file 35.

      Computing two-electron integrals...done
      Computed 100670 non-zero two-electron integrals.
        Stored in file 33.

  Minimum eigenvalue in the overlap matrix is 6.2247151109E-04.
  Using Symmetric Orthogonalization.
  SCF Guess: Core (One-Electron) Hamiltonian.

  Initial RHF energy:   -58.34997560280993

  ==> Iterations <==

                        Total Energy        Delta E     Density RMS

   @RHF iter   1:   -69.31757808372200   -1.09676e+01   0.00000e+00 
	Occupation by irrep:
	         A1    A2    B1    B2 
	DOCC [     3,    0,    0,    2 ]

   @RHF iter   2:   -67.14960143997003    2.16798e+00   2.05859e+00 DIIS
	Occupation by irrep:
	         A1    A2    B1    B2 
	DOCC [     3,    0,    1,    1 ]

   @RHF iter   3:   -74.56126912695416   -7.41167e+00   2.06759e+00 DIIS
   @RHF iter   4:   -75.82793163771044   -1.26666e+00   4.09819e-02 DIIS
   @RHF iter   5:   -76.05014049558544   -2.22209e-01   1.63302e-02 DIIS
   @RHF iter   6:   -76.05277986010866   -2.63936e-03   6.36457e-03 DIIS
   @RHF iter   7:   -76.05291630953118   -1.36449e-04   5.50917e-04 DIIS
   @RHF iter   8:   -76.05293906791205   -2.27584e-05   1.70981e-04 DIIS
   @RHF iter   9:   -76.05293962456217   -5.56650e-07   4.54924e-05 DIIS
   @RHF iter  10:   -76.05293964557447   -2.10123e-08   1.06915e-05 DIIS
   @RHF iter  11:   -76.05293964605887   -4.84405e-10   9.34059e-07 DIIS
   @RHF iter  12:   -76.05293964607607   -1.71951e-11   1.87073e-07 DIIS
   @RHF iter  13:   -76.05293964607645   -3.83693e-13   2.74520e-08 DIIS
   @RHF iter  14:   -76.05293964607642    2.84217e-14   1.63922e-08 DIIS

  ==> Post-Iterations <==

	Orbital Energies (a.u.)
	-----------------------

	Doubly Occupied:                                                      

	   1A1   -20.567467     2A1    -1.353268     1B2    -0.719779  
	   3A1    -0.586252     1B1    -0.510149  

	Virtual:                                                              

	   4A1     0.040362     2B2     0.058622     5A1     0.138000  
	   2B1     0.172904     3B2     0.212893     6A1     0.217567  
	   4B2     0.245504     7A1     0.281004     1A2     0.295290  
	   3B1     0.325840     8A1     0.387484     5B2     0.403968  
	   9A1     0.476736     6B2     0.525800    10A1     0.599301  
	   4B1     0.658439     7B2     0.693233     2A2     0.753762  
	  11A1     0.836620    12A1     0.897964     8B2     0.958237  
	   3A2     1.130184     5B1     1.175210    13A1     1.219363  
	   6B1     1.260026     9B2     1.416680    14A1     1.488639  
	  10B2     1.711484    15A1     1.997968    11B2     2.015136  
	  16A1     2.124432     7B1     2.781480     4A2     2.867365  
	  17A1     2.935101    18A1     3.348617    12B2     3.738822  
	  19A1    43.777005  

	Final Occupation by Irrep:
	         A1    A2    B1    B2 
	DOCC [     3,    0,    1,    1 ]

  Energy converged.

  @RHF Final Energy:   -76.05293964607642

   => Energetics <=

    Nuclear Repulsion Energy =          9.1969336781317317
    One-Electron Energy =            -123.0259164717636651
    Two-Electron Energy =              37.7760431475554839
    DFT Functional Energy =             0.0000000000000000
    Empirical Dispersion Energy =       0.0000000000000000
    Total Energy =                    -76.0529396460764531

  ==> Properties <==

  Nuclear Dipole Moment: (a.u.)
     X:     0.0000      Y:    -0.0000      Z:    -0.9753

  Electronic Dipole Moment: (a.u.)
     X:     0.0000      Y:     0.0000      Z:     0.1950

  Dipole Moment: (a.u.)
     X:     0.0000      Y:    -0.0000      Z:    -0.7802     Total:     0.7802

  Dipole Moment: (Debye)
     X:     0.0000      Y:    -0.0000      Z:    -1.9832     Total:     1.9832


  Saving occupied orbitals to File 180.

*** tstop() called on arrakis-2.local at Thu Jul 12 20:36:23 2012
Module time:
	user time   =       0.35 seconds =       0.01 minutes
	system time =       0.01 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.35 seconds =       0.01 minutes
	system time =       0.01 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

*** tstart() called on arrakis-2.local
*** at Thu Jul 12 20:36:23 2012


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	RHF
	Derivative      =	None
	Delete TEI File =	Yes
	Memory (Mbytes) =	250.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 42
	Number of MOs        = 42
	Number of active MOs = 42

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1	   19	    0	    3	    0	    16	    0
	 A2	   4	    0	    0	    0	    4	    0
	 B1	   7	    0	    1	    0	    6	    0
	 B2	   12	    0	    1	    0	    11	    0

	Nuclear Rep. energy (chkpt) =      9.19693367813173
	SCF energy          (chkpt) =    -76.05293964607642

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.

*** tstop() called on arrakis-2.local at Thu Jul 12 20:36:23 2012
Module time:
	user time   =       0.06 seconds =       0.00 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.42 seconds =       0.01 minutes
	system time =       0.03 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes

*** tstart() called on arrakis-2.local
*** at Thu Jul 12 20:36:23 2012


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Reference wfn   =	RHF
	Derivative      =	None
	Memory (Mbytes) =	250.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Make unpacked (ab|cd) =	False
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 42
	Number of active MOs = 42

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1	   19	    0	    3	    0	    16	    0
	 A2	   4	    0	    0	    0	    4	    0
	 B1	   7	    0	    1	    0	    6	    0
	 B2	   12	    0	    1	    0	    11	    0

	Nuclear Rep. energy (chkpt) =      9.19693367813173
	SCF energy          (chkpt) =    -76.05293964607642

	Size of irrep 0 of <ab|cd> integrals:      0.184 (MW) /      1.472 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.068 (MW) /      0.541 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.078 (MW) /      0.627 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.160 (MW) /      1.280 (MB)
	Total:                                     0.490 (MW) /      3.920 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.028 (MW) /      0.223 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.008 (MW) /      0.060 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.011 (MW) /      0.085 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.021 (MW) /      0.170 (MB)
	Total:                                     0.067 (MW) /      0.538 (MB)

	Size of irrep 0 of tijab amplitudes:       0.005 (MW) /      0.038 (MB)
	Size of irrep 1 of tijab amplitudes:       0.001 (MW) /      0.004 (MB)
	Size of irrep 2 of tijab amplitudes:       0.002 (MW) /      0.013 (MB)
	Size of irrep 3 of tijab amplitudes:       0.002 (MW) /      0.019 (MB)
	Total:                                     0.009 (MW) /      0.075 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B(+) <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	One-electron energy          =   -123.02591648930088
	Two-electron (AA) energy     =     14.41765679107635
	Two-electron (BB) energy     =     14.41765679107635
	Two-electron (AB) energy     =     23.35838637401633
	Two-electron energy          =     37.77604316509269
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.05293964607647

*** tstop() called on arrakis-2.local at Thu Jul 12 20:36:23 2012
Module time:
	user time   =       0.06 seconds =       0.00 minutes
	system time =       0.04 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       0.48 seconds =       0.01 minutes
	system time =       0.07 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
  Basis set SADLEJ-PVTZ for H read from /tmp/sadlej-pvtz.gbs
  Basis set SADLEJ-PVTZ for O read from /tmp/sadlej-pvtz.gbs

*** tstart() called on arrakis-2.local
*** at Thu Jul 12 20:36:23 2012

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    9.196933678131732
	SCF energy          (chkpt)   =  -76.052939646076425
	Reference energy    (file100) =  -76.052939646076467

	Input parameters:
	-----------------
	Wave function   =     CCSD
	Reference wfn   =     RHF
	Memory (Mbytes) =     250.0
	Maxiter         =     50
	Convergence     =     1.0e-07
	Restart         =     No
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =     2
	Cache Type      =     LOW
	Print Level     =     1
	Num. of threads =     1
	# Amps to Print =     10
	Print MP2 Amps? =     No
	Analyze T2 Amps =     No
	Print Pair Ener =     No
	Local CC        =     No
	SCS-MP2         =     False
	SCSN-MP2        =     False
	SCS-CCSD        =     False

	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.227976080364256    0.000e+00    0.000000    0.000000    0.000000
     1        -0.231079232063345    3.923e-02    0.009370    0.021950    0.021950
     2        -0.235410771363872    1.310e-02    0.009413    0.022341    0.022341
     3        -0.236778889915663    5.715e-03    0.011037    0.026712    0.026712
     4        -0.236716353725775    1.115e-03    0.011271    0.027482    0.027482
     5        -0.236718506025452    3.824e-04    0.011345    0.027767    0.027767
     6        -0.236723914827073    1.099e-04    0.011372    0.027876    0.027876
     7        -0.236721837101993    3.220e-05    0.011376    0.027896    0.027896
     8        -0.236721288176907    9.432e-06    0.011377    0.027902    0.027902
     9        -0.236721381656873    2.969e-06    0.011378    0.027903    0.027903
    10        -0.236721270064947    1.020e-06    0.011378    0.027903    0.027903
    11        -0.236721274480449    3.640e-07    0.011378    0.027903    0.027903
    12        -0.236721268163400    1.438e-07    0.011378    0.027903    0.027903
    13        -0.236721270246531    4.162e-08    0.011378    0.027903    0.027903

	Iterations converged.


	Largest TIA Amplitudes:
	          3  20         0.0227406426
	          3  21        -0.0144371309
	          2   1        -0.0119665516
	          2   4         0.0074752561
	          2   5         0.0067257996
	          4  34         0.0064609923
	          4  35        -0.0053787039
	          3  23         0.0051580175
	          2   0         0.0048725465
	          2   3        -0.0046370478

	Largest TIjAb Amplitudes:
	  3   3  23  23        -0.0372944536
	  4   4  30  30        -0.0211895914
	  3   3  20  23        -0.0188795084
	  3   3  23  20        -0.0188795084
	  2   2  10  10        -0.0176234508
	  3   4  23  30        -0.0172093658
	  4   3  30  23        -0.0172093658
	  4   4  31  31        -0.0169287807
	  2   3  10  23         0.0165109396
	  3   2  23  10         0.0165109396

	SCF energy       (chkpt)              =  -76.052939646076425
	Reference energy (file100)            =  -76.052939646076467

	Opposite-spin MP2 correlation energy  =   -0.172075817920666
	Same-spin MP2 correlation energy      =   -0.055900262443591
	MP2 correlation energy                =   -0.227976080364256
      * MP2 total energy                      =  -76.280915726440725

	Opposite-spin CCSD correlation energy =   -0.187174914570223
	Same-spin CCSD correlation energy     =   -0.049546355665336
	CCSD correlation energy               =   -0.236721270246531
      * CCSD total energy                     =  -76.289660916323001


*** tstop() called on arrakis-2.local at Thu Jul 12 20:36:24 2012
Module time:
	user time   =       0.50 seconds =       0.01 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          1 seconds =       0.02 minutes
Total time:
	user time   =       0.99 seconds =       0.02 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          1 seconds =       0.02 minutes

*** tstart() called on arrakis-2.local
*** at Thu Jul 12 20:36:24 2012


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************


*** tstop() called on arrakis-2.local at Thu Jul 12 20:36:24 2012
Module time:
	user time   =       0.06 seconds =       0.00 minutes
	system time =       0.05 seconds =       0.00 minutes
	total time  =          0 seconds =       0.00 minutes
Total time:
	user time   =       1.06 seconds =       0.02 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          1 seconds =       0.02 minutes

*** tstart() called on arrakis-2.local
*** at Thu Jul 12 20:36:24 2012


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.196933678131732
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.052939646076425
	Reference energy    (CC_INFO) =  -76.052939646076467
	CCSD energy         (CC_INFO) =   -0.236721270246531
	Total CCSD energy   (CC_INFO) =  -76.289660916323001

	Input parameters:
	-----------------
	Maxiter       =      50
	Convergence   = 1.0e-07
	Restart       =     No
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     0        Yes       0.0000000000   1.0000000000
	Labels for eigenvector 1:
	LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
	Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1
	Symmetry of left-hand eigenvector: A1

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.236836395471943    0.000e+00
	   1        -0.233448047233672    1.849e-02
	   2        -0.232625782440936    3.217e-03
	   3        -0.232465394822517    1.936e-03
	   4        -0.232430833125279    4.975e-04
	   5        -0.232439701619648    1.398e-04
	   6        -0.232441309505969    3.864e-05
	   7        -0.232440723071074    1.168e-05
	   8        -0.232440669232043    3.822e-06
	   9        -0.232440708809489    1.230e-06
	  10        -0.232440708887237    4.131e-07
	  11        -0.232440710979766    1.329e-07
	  12        -0.232440709382886    4.036e-08

	Largest LIA Amplitudes:
	          3  20         0.0145095691
	          3  21        -0.0091470998
	          2   1        -0.0064375644
	          4  34         0.0062483601
	          4  35        -0.0045737658
	          2   4         0.0040332693
	          1  11        -0.0039970828
	          2  10         0.0039434810
	          2  11        -0.0031179143
	          2   5         0.0027455822

	Largest LIjAb Amplitudes:
	  3   3  23  23        -0.0369326352
	  4   4  30  30        -0.0207519892
	  3   3  20  23        -0.0184351024
	  3   3  23  20        -0.0184351024
	  2   2  10  10        -0.0174053819
	  3   4  23  30        -0.0169729617
	  4   3  30  23        -0.0169729617
	  4   4  31  31        -0.0164315053
	  2   3  10  23         0.0163539142
	  3   2  23  10         0.0163539142

	Iterations converged.

	Overlap <L|e^T> =        0.93446918401

*** tstop() called on arrakis-2.local at Thu Jul 12 20:36:25 2012
Module time:
	user time   =       0.22 seconds =       0.00 minutes
	system time =       0.19 seconds =       0.00 minutes
	total time  =          1 seconds =       0.02 minutes
Total time:
	user time   =       1.28 seconds =       0.02 minutes
	system time =       0.66 seconds =       0.01 minutes
	total time  =          2 seconds =       0.03 minutes

*** tstart() called on arrakis-2.local
*** at Thu Jul 12 20:36:25 2012


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function    =   CCSD
	Reference wfn    =   RHF
	Dertype          = 0
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = Yes
	Relax OPDM       = No
	Compute Xi       = No
	Use Zeta         = No
	Xi connected     = Yes

	Nuclear Rep. energy (chkpt)   =    9.196933678131732
	SCF energy          (chkpt)   =  -76.052939646076425
	Reference energy    (file100) =  -76.052939646076467
	CCSD energy         (CC_INFO) =   -0.236721270246531
	Total CCSD energy   (CC_INFO) =  -76.289660916323001
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0 A1    0.0000000000   1.00000000
  ==> Properties: Root 0 <==

  Alpha electrons per irrep (n = 4): 3  0  1  1  
  Beta electrons per irrep (n = 4): 3  0  1  1  
  Doubly occupied orbitals per irrep (n = 4): 3  0  1  1  
  Singly occupied orbitals per irrep (n = 4): 0  0  0  0  
  Nuclear Dipole Moment: (a.u.)
     X:     0.0000      Y:    -0.0000      Z:    -0.9753

  Electronic Dipole Moment: (a.u.)
     X:     0.0000      Y:     0.0000      Z:     0.2512

  Dipole Moment: (a.u.)
     X:     0.0000      Y:    -0.0000      Z:    -0.7240     Total:     0.7240

  Dipole Moment: (Debye)
     X:     0.0000      Y:    -0.0000      Z:    -1.8403     Total:     1.8403

  Quadrupole Moment: (Debye Ang)
    XX:    -7.8640     YY:    -4.5374     ZZ:    -6.3258
    XY:     0.0000     XZ:     0.0000     YZ:     0.0000

  Traceless Quadrupole Moment: (Debye Ang)
    XX:    -1.6216     YY:     1.7050     ZZ:    -0.0834
    XY:     0.0000     XZ:     0.0000     YZ:     0.0000

  Mulliken Charges: (a.u.)
   Center  Symbol    Alpha    Beta     Spin     Total
       1     H     0.60959  0.60959  0.00000 -0.21917
       2     O     3.78083  3.78083  0.00000  0.43834
       3     H     0.60959  0.60959  0.00000 -0.21917

   Total alpha =  5.00000, Total beta =  5.00000, Total charge = -0.00000

  Natural Orbital Occupations:

  Total Occupations:
  HONO-2 :    1 B1    1.966
  HONO-1 :    3 A1    1.962
  HONO-0 :    1 B2    1.962
  LUNO+0 :    2 B2    0.028
  LUNO+1 :    4 A1    0.026
  LUNO+2 :    2 B1    0.021
  LUNO+3 :    5 A1    0.013

  Basis set SADLEJ-PVTZ for H read from /tmp/sadlej-pvtz.gbs
  Basis set SADLEJ-PVTZ for O read from /tmp/sadlej-pvtz.gbs
    Density at nuclei:
    Atom 0, dens =       0.396929531615
    Atom 1, dens =     297.166020362638
    Atom 2, dens =       0.396929531615
    Number of electrons =       9.924726603099?

*** tstop() called on arrakis-2.local at Thu Jul 12 20:36:30 2012
Module time:
	user time   =       4.88 seconds =       0.08 minutes
	system time =       0.02 seconds =       0.00 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =       6.16 seconds =       0.10 minutes
	system time =       0.68 seconds =       0.01 minutes
	total time  =          7 seconds =       0.12 minutes

*** PSI4 exiting successfully. Buy a developer a beer!
